(3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate

C29H18O5 — CID 19978902

IUPAC(3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate
SMILESO=Cc1c(OC(=O)c2ccccc2)c(OC(=O)c2cccc3ccccc23)cc2ccccc12
InChIInChI=1S/C29H18O5/c30-18-25-23-15-7-5-12-21(23)17-26(27(25)34-28(31)20-10-2-1-3-11-20)33-29(32)24-16-8-13-19-9-4-6-14-22(19)24/h1-18H
InChIKeySOMZBVNVBIYNQE-UHFFFAOYSA-N
MW446.46 g/mol
LogP6.24
Rot. Bonds5

About (3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate

(3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate (PubChem CID 19978902) has the molecular formula C29H18O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is (3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate
PubChem CID19978902
Molecular FormulaC29H18O5
Molecular Weight446.46 g/mol
Exact Mass446.12
IUPAC Name(3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate
SMILESO=Cc1c(OC(=O)c2ccccc2)c(OC(=O)c2cccc3ccccc23)cc2ccccc12
InChIInChI=1S/C29H18O5/c30-18-25-23-15-7-5-12-21(23)17-26(27(25)34-28(31)20-10-2-1-3-11-20)33-29(32)24-16-8-13-19-9-4-6-14-22(19)24/h1-18H
InChIKeySOMZBVNVBIYNQE-UHFFFAOYSA-N
XLogP6.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008
(2-formyl-4-nitrophenyl) naphthalene-1-carboxylate
CID 4772427
(1-formylnaphthalen-2-yl) 2-fluorobenzoate
CID 40567233
anthracen-1-yl 2-formylbenzoate
CID 141425213
(1-formylnaphthalen-2-yl) 4-methoxybenzoate
CID 4778907
(2-phenylphenyl) naphthalene-1-carboxylate
CID 91722072
(4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate
CID 88726898
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
[(E)-2-(naphthalene-1-carbonyloxy)-1,2-diphenylethenyl] naphthalene-1-carboxylate
CID 134263043
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate?
The IUPAC name of (3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate (CID 19978902) is (3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate.
What is the SMILES notation for (3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate?
The canonical SMILES for (3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate is O=Cc1c(OC(=O)c2ccccc2)c(OC(=O)c2cccc3ccccc23)cc2ccccc12.
What is the InChIKey of (3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate?
The InChIKey is SOMZBVNVBIYNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18O5/c30-18-25-23-15-7-5-12-21(23)17-26(27(25)34-28(31)20-10-2-1-3-11-20)33-29(32)24-16-8-13-19-9-4-6-14-22(19)24/h1-18H.
What are the key properties of (3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate?
(3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate is sourced from PubChem (CID 19978902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).